(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

C28H41N5O7 — CID 154570461

IUPAC(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESCOC(C)(C)C(=O)N1C[C@@H]2CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C1)O2
InChIInChI=1S/C28H41N5O7/c1-17(2)23-25(36)29-13-19-14-33(27(38)28(3,4)39-6)15-21(40-19)24(35)30-20(12-18-10-8-7-9-11-18)26(37)32(5)16-22(34)31-23/h7-11,17,19-21,23H,12-16H2,1-6H3,(H,29,36)(H,30,35)(H,31,34)/t19-,20+,21+,23-/m0/s1
InChIKeyMUGKCKUYGGMUBH-GNXKAVGDSA-N
MW559.66 g/mol
LogP-0.54
Rot. Bonds5

About (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (PubChem CID 154570461) has the molecular formula C28H41N5O7 and a molecular weight of 559.66 g/mol. Its IUPAC name is (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
PubChem CID154570461
Molecular FormulaC28H41N5O7
Molecular Weight559.66 g/mol
Exact Mass559.30
IUPAC Name(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESCOC(C)(C)C(=O)N1C[C@@H]2CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C1)O2
InChIInChI=1S/C28H41N5O7/c1-17(2)23-25(36)29-13-19-14-33(27(38)28(3,4)39-6)15-21(40-19)24(35)30-20(12-18-10-8-7-9-11-18)26(37)32(5)16-22(34)31-23/h7-11,17,19-21,23H,12-16H2,1-6H3,(H,29,36)(H,30,35)(H,31,34)/t19-,20+,21+,23-/m0/s1
InChIKeyMUGKCKUYGGMUBH-GNXKAVGDSA-N
XLogP-0.54
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(1R,4R,10S,14S)-4-benzyl-16-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569274
(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154564416
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154571194
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 163334888
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 154924258
(1R,4R,10S,14R)-4-benzyl-6-methyl-16-(1-methyl-3-phenylpyrazole-5-carbonyl)-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154565548
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(2-phenyl-1,3-thiazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569375
(1R,4R,10R,14S)-4-benzyl-16-(cyclopropylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154567884
(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569829
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-methylpentanamide
CID 135104199
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135118448

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The IUPAC name of (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (CID 154570461) is (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.
What is the SMILES notation for (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The canonical SMILES for (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is COC(C)(C)C(=O)N1C[C@@H]2CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C1)O2.
What is the InChIKey of (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The InChIKey is MUGKCKUYGGMUBH-GNXKAVGDSA-N. The full InChI is InChI=1S/C28H41N5O7/c1-17(2)23-25(36)29-13-19-14-33(27(38)28(3,4)39-6)15-21(40-19)24(35)30-20(12-18-10-8-7-9-11-18)26(37)32(5)16-22(34)31-23/h7-11,17,19-21,23H,12-16H2,1-6H3,(H,29,36)(H,30,35)(H,31,34)/t19-,20+,21+,23-/m0/s1.
What are the key properties of (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone has a molecular weight of 559.66 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is sourced from PubChem (CID 154570461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).